Normal and off-normal incidence dissociative dynamics of O2(v,J) on ultrathin Cu films grown on Ru(0001)

The dissociative adsorption of molecular oxygen on metal surfaces has long been controversial, mostly due to the spin-triplet nature of its ground state, to possible non-adiabatic effects, such as an abrupt charge transfer from the metal to the molecule, or even to the role played by the surface ele...

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Detalles Bibliográficos
Autores: Fallaque, Joel, Ramos, Maximiliano, Busnengo, Heriberto, Martín, Fernando, Díaz Blanco, Cristina
Tipo de recurso: artículo
Fecha de publicación:2021
País:España
Institución:Universidad Complutense de Madrid (UCM)
Repositorio:Docta Complutense
Idioma:inglés
OAI Identifier:oai:docta.ucm.es:20.500.14352/92081
Acceso en línea:https://hdl.handle.net/20.500.14352/92081
Access Level:acceso abierto
Palabra clave:53
Molecular oxigen
Dissociative adsortion
Dynamics
Cu films grown on Ru(0001)
Ciencias
22 Física
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oai_identifier_str oai:docta.ucm.es:20.500.14352/92081
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repository_id_str
spelling Normal and off-normal incidence dissociative dynamics of O2(v,J) on ultrathin Cu films grown on Ru(0001)Fallaque, JoelRamos, MaximilianoBusnengo, HeribertoMartín, FernandoDíaz Blanco, Cristina53Molecular oxigenDissociative adsortionDynamicsCu films grown on Ru(0001)Ciencias22 FísicaThe dissociative adsorption of molecular oxygen on metal surfaces has long been controversial, mostly due to the spin-triplet nature of its ground state, to possible non-adiabatic effects, such as an abrupt charge transfer from the metal to the molecule, or even to the role played by the surface electronic state. Here, we have studied the dissociative adsorption of O2 on CuML/Ru(0001) at normal and off-normal incidence, from thermal to super-thermal energies, using quasi-classical dynamics, in the framework of the generalized Langevin oscillator model, and density functional theory based on a multidimensional potential energy surface. Our simulations reveal a rather intriguing behavior of dissociative adsorption probabilities, which exhibit normal energy scaling at incidence energies below the reaction barriers and total energy scaling above, irrespective of the reaction channel, either direct dissociation, trapping dissociation, or molecular adsorption. We directly compare our results with existing scanning tunneling spectroscopy and microscopy measurements. From this comparison, we infer that the observed experimental behavior at thermal energies may be due to ligand and strain effects, as already found for super-thermal incidence energiesUniversidad Complutense de Madrid20212021-01-0120212021-01-01journal articlehttp://purl.org/coar/resource_type/c_6501AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/20.500.14352/92081reponame:Docta Complutenseinstname:Universidad Complutense de Madrid (UCM)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:docta.ucm.es:20.500.14352/920812026-06-02T12:44:21Z
dc.title.none.fl_str_mv Normal and off-normal incidence dissociative dynamics of O2(v,J) on ultrathin Cu films grown on Ru(0001)
title Normal and off-normal incidence dissociative dynamics of O2(v,J) on ultrathin Cu films grown on Ru(0001)
spellingShingle Normal and off-normal incidence dissociative dynamics of O2(v,J) on ultrathin Cu films grown on Ru(0001)
Fallaque, Joel
53
Molecular oxigen
Dissociative adsortion
Dynamics
Cu films grown on Ru(0001)
Ciencias
22 Física
title_short Normal and off-normal incidence dissociative dynamics of O2(v,J) on ultrathin Cu films grown on Ru(0001)
title_full Normal and off-normal incidence dissociative dynamics of O2(v,J) on ultrathin Cu films grown on Ru(0001)
title_fullStr Normal and off-normal incidence dissociative dynamics of O2(v,J) on ultrathin Cu films grown on Ru(0001)
title_full_unstemmed Normal and off-normal incidence dissociative dynamics of O2(v,J) on ultrathin Cu films grown on Ru(0001)
title_sort Normal and off-normal incidence dissociative dynamics of O2(v,J) on ultrathin Cu films grown on Ru(0001)
dc.creator.none.fl_str_mv Fallaque, Joel
Ramos, Maximiliano
Busnengo, Heriberto
Martín, Fernando
Díaz Blanco, Cristina
author Fallaque, Joel
author_facet Fallaque, Joel
Ramos, Maximiliano
Busnengo, Heriberto
Martín, Fernando
Díaz Blanco, Cristina
author_role author
author2 Ramos, Maximiliano
Busnengo, Heriberto
Martín, Fernando
Díaz Blanco, Cristina
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Universidad Complutense de Madrid
dc.subject.none.fl_str_mv 53
Molecular oxigen
Dissociative adsortion
Dynamics
Cu films grown on Ru(0001)
Ciencias
22 Física
topic 53
Molecular oxigen
Dissociative adsortion
Dynamics
Cu films grown on Ru(0001)
Ciencias
22 Física
description The dissociative adsorption of molecular oxygen on metal surfaces has long been controversial, mostly due to the spin-triplet nature of its ground state, to possible non-adiabatic effects, such as an abrupt charge transfer from the metal to the molecule, or even to the role played by the surface electronic state. Here, we have studied the dissociative adsorption of O2 on CuML/Ru(0001) at normal and off-normal incidence, from thermal to super-thermal energies, using quasi-classical dynamics, in the framework of the generalized Langevin oscillator model, and density functional theory based on a multidimensional potential energy surface. Our simulations reveal a rather intriguing behavior of dissociative adsorption probabilities, which exhibit normal energy scaling at incidence energies below the reaction barriers and total energy scaling above, irrespective of the reaction channel, either direct dissociation, trapping dissociation, or molecular adsorption. We directly compare our results with existing scanning tunneling spectroscopy and microscopy measurements. From this comparison, we infer that the observed experimental behavior at thermal energies may be due to ligand and strain effects, as already found for super-thermal incidence energies
publishDate 2021
dc.date.none.fl_str_mv 2021
2021-01-01
2021
2021-01-01
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
AM
http://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/20.500.14352/92081
url https://hdl.handle.net/20.500.14352/92081
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Docta Complutense
instname:Universidad Complutense de Madrid (UCM)
instname_str Universidad Complutense de Madrid (UCM)
reponame_str Docta Complutense
collection Docta Complutense
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,301603

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